(8S)-3-fluoro-9-[(5-fluoro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

C19H20F5N5O2 — CID 72710203

IUPAC(8S)-3-fluoro-9-[(5-fluoro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESC[C@@H]1COCCN1c1nc2n(c(=O)c1F)CC[C@@H](C(F)(F)F)N2Cc1cncc(F)c1
InChIInChI=1S/C19H20F5N5O2/c1-11-10-31-5-4-27(11)16-15(21)17(30)28-3-2-14(19(22,23)24)29(18(28)26-16)9-12-6-13(20)8-25-7-12/h6-8,11,14H,2-5,9-10H2,1H3/t11-,14+/m1/s1
InChIKeyQHUYLPIDMKRYBN-RISCZKNCSA-N
MW445.39 g/mol
LogP2.48
Rot. Bonds3

About (8S)-3-fluoro-9-[(5-fluoro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

(8S)-3-fluoro-9-[(5-fluoro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (PubChem CID 72710203) has the molecular formula C19H20F5N5O2 and a molecular weight of 445.39 g/mol. Its IUPAC name is (8S)-3-fluoro-9-[(5-fluoro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name(8S)-3-fluoro-9-[(5-fluoro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
PubChem CID72710203
Molecular FormulaC19H20F5N5O2
Molecular Weight445.39 g/mol
Exact Mass445.15
IUPAC Name(8S)-3-fluoro-9-[(5-fluoro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESC[C@@H]1COCCN1c1nc2n(c(=O)c1F)CC[C@@H](C(F)(F)F)N2Cc1cncc(F)c1
InChIInChI=1S/C19H20F5N5O2/c1-11-10-31-5-4-27(11)16-15(21)17(30)28-3-2-14(19(22,23)24)29(18(28)26-16)9-12-6-13(20)8-25-7-12/h6-8,11,14H,2-5,9-10H2,1H3/t11-,14+/m1/s1
InChIKeyQHUYLPIDMKRYBN-RISCZKNCSA-N
XLogP2.48
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (8S)-3-fluoro-9-[(5-fluoro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-3-fluoro-9-[(5-fluoro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The IUPAC name of (8S)-3-fluoro-9-[(5-fluoro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (CID 72710203) is (8S)-3-fluoro-9-[(5-fluoro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for (8S)-3-fluoro-9-[(5-fluoro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The canonical SMILES for (8S)-3-fluoro-9-[(5-fluoro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is C[C@@H]1COCCN1c1nc2n(c(=O)c1F)CC[C@@H](C(F)(F)F)N2Cc1cncc(F)c1.
What is the InChIKey of (8S)-3-fluoro-9-[(5-fluoro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is QHUYLPIDMKRYBN-RISCZKNCSA-N. The full InChI is InChI=1S/C19H20F5N5O2/c1-11-10-31-5-4-27(11)16-15(21)17(30)28-3-2-14(19(22,23)24)29(18(28)26-16)9-12-6-13(20)8-25-7-12/h6-8,11,14H,2-5,9-10H2,1H3/t11-,14+/m1/s1.
What are the key properties of (8S)-3-fluoro-9-[(5-fluoro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
(8S)-3-fluoro-9-[(5-fluoro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 445.39 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-3-fluoro-9-[(5-fluoro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 72710203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).